7-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-6-methoxycarbonyl-4,7-dihydro-1,4-thiazepine-3-carboxylic acid

C15H17N3O5S — CID 69421959

IUPAC7-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-6-methoxycarbonyl-4,7-dihydro-1,4-thiazepine-3-carboxylic acid
SMILESCOC(=O)C1=CNC(C(=O)O)=CSC1Cc1cc2n(n1)CCOC2
InChIInChI=1S/C15H17N3O5S/c1-22-15(21)11-6-16-12(14(19)20)8-24-13(11)5-9-4-10-7-23-3-2-18(10)17-9/h4,6,8,13,16H,2-3,5,7H2,1H3,(H,19,20)
InChIKeyZAOWPCRWUPLNPS-UHFFFAOYSA-N
MW351.38 g/mol
LogP0.64
Rot. Bonds4

About 7-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-6-methoxycarbonyl-4,7-dihydro-1,4-thiazepine-3-carboxylic acid

7-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-6-methoxycarbonyl-4,7-dihydro-1,4-thiazepine-3-carboxylic acid (PubChem CID 69421959) has the molecular formula C15H17N3O5S and a molecular weight of 351.38 g/mol. Its IUPAC name is 7-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-6-methoxycarbonyl-4,7-dihydro-1,4-thiazepine-3-carboxylic acid.

Molecular Properties

Compound Name7-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-6-methoxycarbonyl-4,7-dihydro-1,4-thiazepine-3-carboxylic acid
PubChem CID69421959
Molecular FormulaC15H17N3O5S
Molecular Weight351.38 g/mol
Exact Mass351.09
IUPAC Name7-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-6-methoxycarbonyl-4,7-dihydro-1,4-thiazepine-3-carboxylic acid
SMILESCOC(=O)C1=CNC(C(=O)O)=CSC1Cc1cc2n(n1)CCOC2
InChIInChI=1S/C15H17N3O5S/c1-22-15(21)11-6-16-12(14(19)20)8-24-13(11)5-9-4-10-7-23-3-2-18(10)17-9/h4,6,8,13,16H,2-3,5,7H2,1H3,(H,19,20)
InChIKeyZAOWPCRWUPLNPS-UHFFFAOYSA-N
XLogP0.64
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-6-methoxycarbonyl-4,7-dihydro-1,4-thiazepine-3-carboxylic acid with MolForge

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Related Compounds

2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethoxy)acetic acid
CID 53397662
6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethanamine;hydrochloride
CID 155970187
(5R)-6-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 68684764
6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl 7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 166293738
2-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 126893915
2-[(3-pyrazol-1-ylpyrrolidin-1-yl)methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 126946513
methyl 4-methyl-6-(2-morpholin-4-ylethylamino)pyrimidine-2-carboxylate
CID 66287425
2-(5-methoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)acetic acid
CID 171384203
methyl 2-chloro-4-morpholin-4-yl-1,2-dihydropyrimidine-6-carboxylate
CID 89188097
trans-(1R,2R)-2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethylamino)-4-(pyrazol-1-ylmethyl)cyclopentan-1-ol
CID 166285957
2-[[5-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 126932438
methyl 3-methyl-5-morpholin-4-ylthiophene-2-carboxylate
CID 121224668

Frequently Asked Questions

What is the IUPAC name of 7-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-6-methoxycarbonyl-4,7-dihydro-1,4-thiazepine-3-carboxylic acid?
The IUPAC name of 7-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-6-methoxycarbonyl-4,7-dihydro-1,4-thiazepine-3-carboxylic acid (CID 69421959) is 7-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-6-methoxycarbonyl-4,7-dihydro-1,4-thiazepine-3-carboxylic acid.
What is the SMILES notation for 7-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-6-methoxycarbonyl-4,7-dihydro-1,4-thiazepine-3-carboxylic acid?
The canonical SMILES for 7-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-6-methoxycarbonyl-4,7-dihydro-1,4-thiazepine-3-carboxylic acid is COC(=O)C1=CNC(C(=O)O)=CSC1Cc1cc2n(n1)CCOC2.
What is the InChIKey of 7-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-6-methoxycarbonyl-4,7-dihydro-1,4-thiazepine-3-carboxylic acid?
The InChIKey is ZAOWPCRWUPLNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5S/c1-22-15(21)11-6-16-12(14(19)20)8-24-13(11)5-9-4-10-7-23-3-2-18(10)17-9/h4,6,8,13,16H,2-3,5,7H2,1H3,(H,19,20).
What are the key properties of 7-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-6-methoxycarbonyl-4,7-dihydro-1,4-thiazepine-3-carboxylic acid?
7-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-6-methoxycarbonyl-4,7-dihydro-1,4-thiazepine-3-carboxylic acid has a molecular weight of 351.38 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-6-methoxycarbonyl-4,7-dihydro-1,4-thiazepine-3-carboxylic acid is sourced from PubChem (CID 69421959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).